USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 hydrogens (8 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 11 SET HG : A 11 SET OG : A 11 SET CB :(short bond) USER MOD NoAdj-H: A 11 SET HB3 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HB2 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HA : A 11 SET CA : A 11 SET N :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET NT : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET NT : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET N : A 10 ILE C :(H bumps) USER MOD Single : A 6 SER OG : rot 73:sc= 0.309 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 54:sc= 0.379 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -1.121 -2.246 -3.050 1.00 0.00 C HETATM 2 O ACE A 1 -0.575 -1.285 -2.508 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.137 -3.613 -2.369 1.00 0.00 C HETATM 0 H1 ACE A 1 -2.168 -3.925 -2.203 1.00 0.00 H new HETATM 0 H2 ACE A 1 -0.636 -4.342 -3.005 1.00 0.00 H new HETATM 0 H3 ACE A 1 -0.618 -3.549 -1.412 1.00 0.00 H new ATOM 7 N ILE A 2 -1.720 -2.195 -4.244 1.00 0.00 N ATOM 8 CA ILE A 2 -1.823 -0.949 -5.072 1.00 0.00 C ATOM 9 C ILE A 2 -3.310 -0.541 -5.325 1.00 0.00 C ATOM 10 O ILE A 2 -3.655 0.624 -5.107 1.00 0.00 O ATOM 11 CB ILE A 2 -0.945 -0.966 -6.377 1.00 0.00 C ATOM 12 CG1 ILE A 2 -1.190 -2.171 -7.338 1.00 0.00 C ATOM 13 CG2 ILE A 2 0.559 -0.817 -6.035 1.00 0.00 C ATOM 14 CD1 ILE A 2 -0.668 -1.989 -8.773 1.00 0.00 C ATOM 0 H ILE A 2 -2.154 -3.008 -4.681 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.379 -0.155 -4.471 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.279 -0.097 -6.945 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.721 -3.057 -6.909 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.261 -2.367 -7.382 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.144 -0.832 -6.954 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.722 0.127 -5.516 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.870 -1.642 -5.394 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.889 -2.883 -9.357 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.154 -1.127 -9.230 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.410 -1.828 -8.750 1.00 0.00 H new ATOM 26 N TRP A 3 -4.185 -1.468 -5.774 1.00 0.00 N ATOM 27 CA TRP A 3 -5.628 -1.185 -6.037 1.00 0.00 C ATOM 28 C TRP A 3 -6.433 -0.957 -4.721 1.00 0.00 C ATOM 29 O TRP A 3 -7.047 0.103 -4.567 1.00 0.00 O ATOM 30 CB TRP A 3 -6.250 -2.288 -6.944 1.00 0.00 C ATOM 31 CG TRP A 3 -5.660 -2.378 -8.361 1.00 0.00 C ATOM 32 CD1 TRP A 3 -4.815 -3.397 -8.849 1.00 0.00 C ATOM 33 CD2 TRP A 3 -5.790 -1.474 -9.399 1.00 0.00 C ATOM 34 NE1 TRP A 3 -4.410 -3.148 -10.175 1.00 0.00 N ATOM 35 CE2 TRP A 3 -5.026 -1.948 -10.495 1.00 0.00 C ATOM 36 CE3 TRP A 3 -6.493 -0.247 -9.489 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -4.962 -1.196 -11.692 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -6.417 0.477 -10.681 1.00 0.00 C ATOM 39 CH2 TRP A 3 -5.663 0.009 -11.766 1.00 0.00 C ATOM 0 H TRP A 3 -3.919 -2.434 -5.966 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.691 -0.245 -6.585 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.125 -3.253 -6.453 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -7.322 -2.108 -7.025 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.515 -4.262 -8.276 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.804 -3.719 -10.764 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -7.074 0.120 -8.656 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.382 -1.548 -12.532 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.948 1.413 -10.768 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -5.624 0.591 -12.675 1.00 0.00 H new ATOM 50 N GLY A 4 -6.427 -1.935 -3.790 1.00 0.00 N ATOM 51 CA GLY A 4 -7.111 -1.807 -2.481 1.00 0.00 C ATOM 52 C GLY A 4 -6.167 -1.098 -1.488 1.00 0.00 C ATOM 53 O GLY A 4 -6.127 0.136 -1.467 1.00 0.00 O ATOM 0 H GLY A 4 -5.953 -2.829 -3.921 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.035 -1.239 -2.593 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.386 -2.791 -2.102 1.00 0.00 H new ATOM 57 N ASP A 5 -5.418 -1.869 -0.674 1.00 0.00 N ATOM 58 CA ASP A 5 -4.440 -1.299 0.295 1.00 0.00 C ATOM 59 C ASP A 5 -3.381 -2.379 0.736 1.00 0.00 C ATOM 60 O ASP A 5 -3.650 -3.585 0.674 1.00 0.00 O ATOM 61 CB ASP A 5 -5.156 -0.632 1.519 1.00 0.00 C ATOM 62 CG ASP A 5 -4.278 0.374 2.288 1.00 0.00 C ATOM 63 OD1 ASP A 5 -3.789 0.072 3.379 1.00 0.00 O ATOM 0 H ASP A 5 -5.466 -2.888 -0.663 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.894 -0.504 -0.213 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.053 -0.122 1.168 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.482 -1.413 2.206 1.00 0.00 H new ATOM 68 N SER A 6 -2.181 -1.962 1.211 1.00 0.00 N ATOM 69 CA SER A 6 -1.109 -2.892 1.665 1.00 0.00 C ATOM 70 C SER A 6 -1.317 -3.413 3.123 1.00 0.00 C ATOM 71 O SER A 6 -1.413 -4.629 3.313 1.00 0.00 O ATOM 72 CB SER A 6 0.275 -2.217 1.486 1.00 0.00 C ATOM 73 OG SER A 6 0.546 -1.906 0.123 1.00 0.00 O ATOM 0 H SER A 6 -1.927 -0.977 1.291 1.00 0.00 H new ATOM 0 HA SER A 6 -1.158 -3.781 1.037 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.312 -1.304 2.080 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.053 -2.878 1.868 1.00 0.00 H new ATOM 0 HG SER A 6 -0.005 -1.145 -0.155 1.00 0.00 H new ATOM 79 N GLY A 7 -1.378 -2.520 4.135 1.00 0.00 N ATOM 80 CA GLY A 7 -1.564 -2.903 5.557 1.00 0.00 C ATOM 81 C GLY A 7 -0.264 -2.888 6.392 1.00 0.00 C ATOM 82 O GLY A 7 0.120 -3.920 6.947 1.00 0.00 O ATOM 0 H GLY A 7 -1.300 -1.513 3.992 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.284 -2.223 6.014 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.998 -3.902 5.599 1.00 0.00 H new ATOM 86 N LYS A 8 0.394 -1.716 6.483 1.00 0.00 N ATOM 87 CA LYS A 8 1.658 -1.531 7.249 1.00 0.00 C ATOM 88 C LYS A 8 1.853 -0.006 7.520 1.00 0.00 C ATOM 89 O LYS A 8 1.730 0.425 8.669 1.00 0.00 O ATOM 90 CB LYS A 8 2.875 -2.235 6.562 1.00 0.00 C ATOM 91 CG LYS A 8 4.228 -2.185 7.311 1.00 0.00 C ATOM 92 CD LYS A 8 4.256 -2.967 8.642 1.00 0.00 C ATOM 93 CE LYS A 8 5.641 -2.940 9.312 1.00 0.00 C ATOM 94 NZ LYS A 8 5.628 -3.693 10.584 1.00 0.00 N ATOM 0 H LYS A 8 0.069 -0.863 6.028 1.00 0.00 H new ATOM 0 HA LYS A 8 1.591 -2.030 8.216 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.615 -3.281 6.401 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.015 -1.787 5.578 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.005 -2.580 6.657 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.479 -1.143 7.512 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.518 -2.544 9.324 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.965 -4.001 8.458 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.383 -3.369 8.639 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.939 -1.908 9.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.573 -3.660 11.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.935 -3.267 11.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.366 -4.682 10.399 1.00 0.00 H new ATOM 108 N LEU A 9 2.170 0.791 6.477 1.00 0.00 N ATOM 109 CA LEU A 9 2.374 2.262 6.585 1.00 0.00 C ATOM 110 C LEU A 9 1.747 2.922 5.320 1.00 0.00 C ATOM 111 O LEU A 9 0.686 3.544 5.430 1.00 0.00 O ATOM 112 CB LEU A 9 3.875 2.585 6.864 1.00 0.00 C ATOM 113 CG LEU A 9 4.242 4.080 7.084 1.00 0.00 C ATOM 114 CD1 LEU A 9 3.621 4.671 8.366 1.00 0.00 C ATOM 115 CD2 LEU A 9 5.772 4.260 7.117 1.00 0.00 C ATOM 0 H LEU A 9 2.293 0.435 5.529 1.00 0.00 H new ATOM 0 HA LEU A 9 1.860 2.697 7.443 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.184 2.026 7.747 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.464 2.210 6.027 1.00 0.00 H new ATOM 0 HG LEU A 9 3.822 4.627 6.240 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.914 5.716 8.464 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.535 4.602 8.309 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.975 4.113 9.233 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.011 5.312 7.272 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.190 3.669 7.932 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.198 3.926 6.171 1.00 0.00 H new ATOM 127 N ILE A 10 2.380 2.785 4.133 1.00 0.00 N ATOM 128 CA ILE A 10 1.865 3.350 2.853 1.00 0.00 C ATOM 129 C ILE A 10 0.847 2.337 2.235 1.00 0.00 C ATOM 130 O ILE A 10 1.208 1.208 1.885 1.00 0.00 O ATOM 131 CB ILE A 10 3.041 3.786 1.904 1.00 0.00 C ATOM 132 CG1 ILE A 10 2.576 4.524 0.613 1.00 0.00 C ATOM 133 CG2 ILE A 10 4.023 2.650 1.512 1.00 0.00 C ATOM 134 CD1 ILE A 10 1.881 5.878 0.830 1.00 0.00 C ATOM 0 H ILE A 10 3.261 2.282 4.029 1.00 0.00 H new ATOM 0 HA ILE A 10 1.318 4.277 3.026 1.00 0.00 H new ATOM 0 HB ILE A 10 3.585 4.491 2.533 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.445 4.681 -0.026 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.894 3.870 0.069 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.798 3.049 0.857 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.483 2.241 2.411 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.479 1.862 0.992 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.600 6.302 -0.134 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.987 5.735 1.437 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.562 6.559 1.341 1.00 0.00 H new HETATM 146 N SET A 11 -0.425 2.758 2.104 1.00 0.00 N HETATM 147 CA SET A 11 -1.507 1.896 1.553 1.00 0.00 C HETATM 148 CB SET A 11 -1.417 1.638 0.015 1.00 0.00 C HETATM 149 OG SET A 11 -1.316 0.472 -0.372 1.00 0.00 O HETATM 150 NT SET A 11 -4.032 1.534 1.657 1.00 0.00 N HETATM 151 C SET A 11 -2.891 2.417 2.048 1.00 0.00 C HETATM 0 HA SET A 11 -1.368 0.891 1.952 1.00 0.00 H new ATOM 157 N THR A 12 -1.448 2.675 -0.848 1.00 0.00 N ATOM 158 CA THR A 12 -1.384 2.495 -2.336 1.00 0.00 C ATOM 159 C THR A 12 0.049 2.296 -2.960 1.00 0.00 C ATOM 160 O THR A 12 0.331 2.782 -4.061 1.00 0.00 O ATOM 161 CB THR A 12 -2.258 3.613 -2.992 1.00 0.00 C ATOM 162 OG1 THR A 12 -2.474 3.306 -4.365 1.00 0.00 O ATOM 163 CG2 THR A 12 -1.710 5.052 -2.910 1.00 0.00 C ATOM 0 HA THR A 12 -1.807 1.520 -2.578 1.00 0.00 H new ATOM 0 HB THR A 12 -3.174 3.610 -2.401 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.842 2.401 -4.444 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.405 5.734 -3.400 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.596 5.339 -1.865 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.741 5.101 -3.408 1.00 0.00 H new ATOM 171 N THR A 13 0.943 1.550 -2.282 1.00 0.00 N ATOM 172 CA THR A 13 2.321 1.262 -2.763 1.00 0.00 C ATOM 173 C THR A 13 2.703 -0.106 -2.127 1.00 0.00 C ATOM 174 O THR A 13 2.928 -0.199 -0.914 1.00 0.00 O ATOM 175 CB THR A 13 3.345 2.392 -2.423 1.00 0.00 C ATOM 176 OG1 THR A 13 2.886 3.656 -2.892 1.00 0.00 O ATOM 177 CG2 THR A 13 4.741 2.173 -3.033 1.00 0.00 C ATOM 0 H THR A 13 0.734 1.125 -1.379 1.00 0.00 H new ATOM 0 HA THR A 13 2.350 1.219 -3.852 1.00 0.00 H new ATOM 0 HB THR A 13 3.426 2.367 -1.336 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.543 4.347 -2.666 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.394 2.999 -2.752 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.158 1.237 -2.661 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.660 2.127 -4.119 1.00 0.00 H new ATOM 185 N ALA A 14 2.789 -1.158 -2.961 1.00 0.00 N ATOM 186 CA ALA A 14 3.138 -2.526 -2.505 1.00 0.00 C ATOM 187 C ALA A 14 4.659 -2.688 -2.271 1.00 0.00 C ATOM 188 O ALA A 14 5.512 -2.553 -3.150 1.00 0.00 O ATOM 189 CB ALA A 14 2.629 -3.537 -3.548 1.00 0.00 C ATOM 190 OXT ALA A 14 4.952 -2.995 -0.968 1.00 0.00 O ATOM 0 H ALA A 14 2.621 -1.090 -3.965 1.00 0.00 H new ATOM 0 HA ALA A 14 2.657 -2.711 -1.544 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.878 -4.548 -3.226 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.548 -3.444 -3.647 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.100 -3.336 -4.510 1.00 0.00 H new TER 197 ALA A 14